Article
Materials Science, Multidisciplinary
Abu Bakar, Ayash O. Alrashdi, Mohammed M. Fadhali, A. Afaq, H. A. Yakout, Muhammad Asif
Summary: The structural elasto-mechanical and thermal properties of cubic perovskites XCoO3 (X = Nd, Pr) were theoretically studied under different pressures in this research. The results showed that these materials have good ductility and potential applications in high-temperature devices.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Physics, Multidisciplinary
Fehime Hayal Gecit, Suleyman Cabuk
Summary: This study comparatively examines the mechanical and thermal properties of rare-earth scandate LnScO(3) compounds using ab initio calculation. The results indicate mechanical stability of these compounds and discuss their anisotropic properties. Many physical properties are calculated for the first time, and comparisons with experimental and theoretical data are made.
Article
Materials Science, Ceramics
Rui Peng, Yongcheng Lu, Yuanxun Li, Hua Su, Liang Shi, Guoliang Yu, Yuanming Lai, Qiang Zhao, Xiaolei Shi, Huaiwu Zhang
Summary: Manganese substitution significantly affects the properties of MBO, improving dielectric performance, densifying microstructure, reducing crystallite size, and altering band structure properties.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Multidisciplinary Sciences
Burhan Ahmed, B. Indrajit Sharma
Summary: In this study, the elastic and optical properties of AlN in rock salt, zinc blende, and wurtzite phase were investigated using Density Functional Theory (DFT) with modified Becke Johnson Generalised Gradient Approximation (mBJ-GGA) as the exchange-correlation functional. It was found that the bonding nature and stiffness of AlN vary in different phases, with the rock salt phase being the most covalent and stiffest. The calculated Debye temperature and refractive index were in good agreement with previous theoretical and experimental works.
KUWAIT JOURNAL OF SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Aleksandr I. Gusev
Summary: For the first time, the elastic constants of ZrCy zirconium carbide are determined as functions of the carbon content y. The elastic stiffness constants of disordered ZrCy carbide decrease with the defectiveness of the carbon sublattice. An increase in the deviation from stoichiometry results in a slight decrease in elastic anisotropy. The Vickers hardness and Debye temperature of polycrystalline ZrCy carbide increase nonlinearly with increasing carbon content y.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2023)
Article
Physics, Applied
M. Muthumari, M. Manjula, K. Pradheepa, Pandiyarasan Veluswamy
Summary: This study investigates the properties of bismuth-doped tin chalcogenide materials for optoelectronic and solar cell applications using density functional theory. The results show that increasing bismuth concentration leads to an increase in lattice parameter, and the materials exhibit consistent properties in the infrared, visible, and ultraviolet regions, making them suitable for infrared optical detectors and solar cell applications.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2022)
Article
Materials Science, Multidisciplinary
J. Dai, K. Li, W. D. Han, Y. H. Li, Y. F. Li, W. L. Yin, Z. Hu
Summary: First-principles calculations were used to study the properties of binary rare earth phases CeSi2 and LaSi2 compared to Mg2Si in Mg-1Si-3RE alloys. CeSi2 was found to have the highest structural stability and alloying ability, while LaSi2 exhibited the highest stiffness. CeSi2 showed the best plasticity, while Mg2Si had the highest thermal stability.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Yuyu Wu, Chen Yang, Yonghua Duan
Summary: The anisotropy in elastic and thermal properties of TMSi2 (TM = Ta, Nb, V) disilicides were calculated using DFT, with TaSi2 exhibiting the highest elastic modulus and lowest thermal conductivity.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Evren G. Ozdemir, Semih Dogruer, Aynur Ozcan, Ziya Merdan
Summary: The structural, electronical, elastical, Debye temperatures, and magnetic properties of FeWGa half-Heusler compounds were calculated. The results showed that FeWGa compound has potential for spintronic applications.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Physics, Multidisciplinary
Evren G. Ozdemir, Semih Dogruer
Summary: The first-principle calculations of PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys using WIEN2k for GGA and GGA+mBJ methods show different magnetic and band gap properties, in accordance with the Slater-Pauling rule, with stability and ductility confirmed through elastic calculations.
Article
Chemistry, Physical
Rui Peng, Hua Su, Yuanxun Li, Yongcheng Lu, Chengyong Yu, Liang Shi, Daming Chen, Bin Liao
Summary: The study demonstrates that substituting Zn element with Ni2+ in Zn3B2O6 ceramic can enhance sintering and dielectric properties, resulting in slight changes in properties such as activation energy and densification window.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Condensed Matter
Sajjad Hussain, Imran Sadiq, Hasan M. Khan, Mishal Idrees, Farhan Sadiq, Asif Shah, Saira Riaz, Shahzad Naseem
Summary: In this study, the substitution of Sr2+ with Mg2+ in R-type hexagonal ferrites was investigated for its effects on structural, electrical, dielectric, and FTIR properties. The results showed changes in lattice parameters, crystallite size, dielectric constant, and AC conductivity with Mg2+ substitution. Furthermore, the P-E loops indicated a decrease in saturation and remnant polarization with an increase in Mg2+ content, suggesting potential applications in microwave absorption devices and transformers to reduce eddy current losses.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Electrochemistry
Tiejun Xiao, Yun Zhou
Summary: In this paper, a nonlocal electrostatics model is developed for ions in primitive electrolyte solutions. Through a self-consistent determination of parameters, the theory can reproduce the well known multi-Yukawa electric potentials in concentrated electrolyte solutions, applicable to spherical ions, and shows good agreement with HNC theory.
ELECTROCHIMICA ACTA
(2021)
Article
Materials Science, Ceramics
Guoquan Shan, Huixiang Xu, Qiuling Chen
Summary: The thermal treatment induced phase transition of LaAlO3 in glass and its effects on glass structure and various properties were investigated using multiple characterization techniques. The phase transition from cubic LaAlO3 nanocrystals to rhombohedral LaAlO3 perovskite was observed in lead-tellurite glasses after crystallization treatment. The phase transition was confirmed through various techniques, including analysis of AlO6 distortion, SAED patterns, lattice parameter changes, and coordination number changes. The phase transition also resulted in modifications to the glass structure. The glass doped with LaAlO3 showed improved dielectric, magnetic, and optical performance, making it promising for photonics device applications.
CERAMICS INTERNATIONAL
(2023)
Article
Physics, Condensed Matter
Changiz Vatankhah, Hojat Allah Badehian
Summary: This study utilized DFT to simulate the properties of zigzag silicon carbide nanotubes (SiCNTs) and found that the stability and performance of the tubes vary with diameter, the zigzag tubes have larger Poisson's coefficient, and SiCNTs have smaller refractive index compared to carbon nanotubes with the same chirality.
SOLID STATE COMMUNICATIONS
(2022)
Article
Physics, Condensed Matter
A. Jbeli, N. Zeiri, N. Yahyaoui, P. Baser, M. Said
Summary: The electronic and optical properties of CdSe/ZnSe semiconductor core/shell quantum dots with hydrogenic donor impurity were investigated theoretically. The perturbation and variational methods were used to calculate the binding energy, photoionization cross-section, polarizability, and diamagnetic susceptibility of the excited impurity under various conditions. A significant stark shift in the binding energy was observed under the influence of an external electric field.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Rahat Batool, Tariq Mahmood, Sajid Mahmood, Abdul Aziz Bhatti
Summary: This study investigates the effects of alkali metal doping (Na, K, Cs) on MAPbI3 through compositional engineering. The results show that doping Na, K, and Cs can improve the phase stability, thermodynamic stability, and optical absorption of MAPbI3.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
N. A. N. M. Nor, M. A. H. Razali, W. H. A. W. K. Annuar, N. N. Alam, F. N. Sazman, N. H. M. Zaki, A. S. Kamisan, A. I. Kamisan, M. H. Samat, A. M. M. Ali, O. H. Hassan, B. U. Haq, M. Z. A. Yahya, M. F. M. Taib
Summary: This study investigates the potential of quaternary chalcogenides semiconductors as thin film solar cell absorbers using density functional theory (DFT) and density functional theory plus Hubbard U (DFT + U) approach. The results show that by applying Hubbard U terms, the electronic band gaps can be accurately predicted, providing valuable insights for finding cost-effective new thin film solar cell materials.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Ashwani Kumar, Anuj Kumar, Mohaseen S. Tamboli, Mohd Ubaidullah, J. Jayarubi, S. K. Tripathi
Summary: In this study, lead-based perovskite solar cells are replaced by bismuth-based perovskite cells to overcome their instability and toxicity. CsBi3I10 perovskite films are fabricated using a modified drop-casting process, and the effects of post-annealing temperature on the morphological, structural, and optical properties are investigated. The photovoltaic performance of the cells without a hole transport layer is also quantitatively evaluated.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Yang Gao, Shu-Ming Chen, Shuo Cao, Shang-Zhou Zhang, Philippe Djemia, Qing-Miao Hu
Summary: This study investigates the phase stability, elastic modulus, and hardness of ternary nitride Ti1-xAlxN. It is found that the hardness increases with the Al content x. The cubic B1 structure is more stable for x < about 0.75, while the hexagonal structure (B4) is more stable for x > about 0.75. The composition dependent hardness and phase decomposition contribute to the convex shaped hardness curve of Ti1-xAlxN.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Fengqi Wang, Qinyan Ye, Xulin He, Kun Luo, Xiaolong Ran, Xingping Zheng, Cheng Liao, Ru Li
Summary: This report uses rigorous calculations based on density functional theory to study the piezoelectric and elastic properties of wurtzite aluminum nitride (w-AlN) with single- and co-alloying by Hf (or Zr) and Sc. The research finds that the (HfSc)0.375Al0.625N and (ZrSc)0.375Al0.625N with stable wurtzite phase have a large piezoelectric coefficient d33 of 49.18 pC/N and 47.00 pC/N, respectively. However, the piezoelectric voltage constant g33 and electromechanical coupling constant k233 of HfAlN, ZrAlN, HfScAlN, and ZrScAlN are smaller than that of ScAlN, which is attributed to the large dielectric constant epsilon 33 of Hf (or Zr) alloying samples. Furthermore, the calculations of internal parameter u and bond angle alpha elucidate the brittle-to-ductile transformation in alloying w-AlN crystal structure. Electronic structure calculations show that the bandgap decreases almost linearly with the increase of alloying concentration, and the Hf (or Zr) alloying compounds become n-type semiconductors due to the existing high-charge states.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
S. R. Athul, K. Arun, S. Swathi, U. D. Remya, Andrea Dzubinska, Marian Reiffers, Nagalakshmi Ramamoorthi
Summary: The magnetic and magnetocaloric characteristics of Ho6FeSb2 have been studied. The compound exhibits two second-order ferromagnetic transitions, enabling hysteresis-free magnetocaloric effect across a wide temperature range. The alloy has high relative cooling power and magnetoresistance, making it suitable for hysteresis-free magnetocaloric applications.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Reena Sharma, Neelam Hooda, Ashima Hooda, Satish Khasa
Summary: A polycrystalline double perovskite La2CoMnO6 sample was prepared and its structural, dielectric and magnetic properties were investigated. The sample exhibited complex structures and magnetic behavior, and showed good conductivity and dielectric performance. Its multi-domain magnetic structure suggests its suitability for memory device applications.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Shubha Dubey, Jisha A. Abraham, Kumud Dubey, Vineet Sahu, Anchit Modi, G. Pagare, N. K. Gaur
Summary: This study investigates the optoelectronic, thermodynamic, thermoelectric, and mechanical stability properties of RhTiP Half Heusler semiconductors. The results show that RhTiP is a non-magnetic material with confirmed mechanical stability. It is found to be an indirect-bandgap semiconductor with a good Seebeck coefficient. This study suggests that RhTiP has promising applications in the thermoelectric and optoelectronic fields.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Xun Xie, Jiong-Ju Hao, Hong-Wei Yang
Summary: This work presents a multilayer film structure that uses optical resonance to prepare highly efficient and saturated red, green, and blue transmittance colors. Numerical simulations and analysis show that the structure can produce R, G, and B colors with a purity comparable to standard RGB colors, while maintaining efficient transmission efficiency and obtaining a rich variety of structural colors. Additionally, a metallic interlayer is introduced to selectively suppress resonances in the short-wavelength region, improving the purity of the red color. The study also investigates the effect of the incidence angle on color purity and transmission efficiency.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Yueqiang Zhao
Summary: Solubility property is of great interest in chemical, physical, pharmaceutical, material, and environmental sciences. Understanding the intrinsic reason behind solubility behavior is a fascinating task. The theoretical relation between binary mutual solubility and liquid-liquid interfacial tension has been derived, where the partitioning of solute molecules between two coexisting liquid phases is determined by the transfer free energy per unit segment for a chain-like solute molecule expressed in terms of solute-solvent interfacial tension. This general theory of solubility is in good agreement with experimental results for binary mutual solubility and molar transfer free energy of solute molecules.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Osama K. M. Bashiar, R. E. Kroon, H. C. Swart, R. A. Harris
Summary: ZnO thin films with near-infrared emission were successfully fabricated using pulsed laser deposition under vacuum conditions, without the need for additional gases or implantation methods. The NIR emission was hypothesized to be caused by defects in the ZnO film due to high energy particle impacts on the sample surface.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
O. Stognei, A. Berezutskii, I. Anisimov, A. Deryabin
Summary: The influence of ZrOn matrix stoichiometry on the electrical and magnetoresistive properties of Fe-Zr-O nanocomposites has been studied. It was found that the magnetoresistive effect is not observed in composites with oxygen lack, while composites with oxygen excess show magnetoresistive effect and increased resistivity. Magnetoresistivity in composites with oxygen lack only appears after heat treatment. These results can be explained by the difference in the density of localized states in the oxide matrix of the composites and the ratio between two types of conductivity.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Mehmet Bayirli, Aykut Ilgaz, Orhan Zeybek
Summary: The present study aims to understand the relationship between impedance characteristics and fractal behaviors. By producing neat and carbon nanotube doped composite specimens, the researchers investigated the electrical properties and surface heteromorphology using Nyquist plots and fractal analysis.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
M. I. Khan, Saddam Hussain, Muhamad Saleem, Fatimah Mohammed Alzahrani, Muhammad Siddique, M. S. Hassan, Allah Ditta Khalid, Munawar Iqbal
Summary: The sol-gel method was used to deposit Ti-doped MAPbBr3 films on FTO-glass substrates with different doping ratios (0%, 4%, and 6%). XRD analysis confirmed the cubic structure of all films, and the 4% Ti-doped film exhibited a large grain size, low band gap energy, and high refractive index. Solar cells fabricated using the 4% Ti-doped MAPbBr3 film showed improved performance in terms of current density, open circuit voltage, fill factor, and efficiency.
PHYSICA B-CONDENSED MATTER
(2024)